Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF4 gas EM64L-G16RevC.01 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523544/Gau-36324.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523544/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF4/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization hexaconazole CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7426 1.7235 1.4038 0.9705 1.3372 1.4426 1.3369 1.313 1.3107 1.3445 1.535 1.5444 1.5384 1.5251 1.0939 1.0915 1.0907 1.0855 1.5245 1.0924 1.0955 1.3959 1.3941 1.5214 1.094 1.0943 1.3871 1.383 1.0796 1.0913 1.09 1.0911 1.3818 1.0806 1.3822 1.0808 1.079 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.5024 119.9963 109.3767 130.4408 102.9695 102.8232 106.2101 108.1007 110.1735 111.372 109.4799 111.367 115.2091 106.6452 109.7853 109.2753 109.3747 106.1396 111.246 108.5268 107.98 108.5938 112.7091 107.6474 111.9103 109.9528 110.4256 109.4013 108.4158 106.5779 125.9793 118.2998 115.7046 112.6614 109.2622 109.5547 109.554 109.6174 105.97 122.7627 114.6605 122.5753 123.0725 118.4868 118.4376 111.3373 111.5653 111.2181 107.5001 107.4512 107.5593 119.3868 120.0886 120.5245 119.1321 120.2873 120.5805 110.2944 123.1271 126.5785 119.5406 120.3425 120.1164 114.5298 121.8884 123.5814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -163.7951 -44.172 77.7289 176.0463 0.503 -58.8198 60.5932 177.0102 115.6531 -124.9339 -8.5169 -0.8394 179.1379 -175.7665 4.2108 -0.0191 179.7457 0.7666 -179.2097 -0.4662 179.7736 64.1114 -57.3255 -171.9008 -53.3538 -174.7907 70.634 -176.9559 61.6072 -52.9681 73.1327 -46.2404 -165.4184 -170.5531 70.0739 -49.1041 -48.0304 -167.4035 73.4185 -174.4575 7.0769 69.0922 -109.3735 -54.5129 127.0214 -173.1137 -51.3157 66.0134 -53.1117 68.6862 -173.9847 62.6827 -175.5193 -58.1902 -179.5864 58.4008 -57.2835 58.2995 -63.7133 -179.3976 -57.555 -179.5678 64.7479 -0.2063 -179.7326 178.2944 -1.2319 179.6054 0.2566 0.9833 -178.3654 60.1049 -179.7941 -59.6991 -178.0473 -57.9463 62.1487 -62.1627 57.9383 178.0332 -178.9708 0.923 0.5909 -179.5154 -0.0918 179.8348 179.2573 -0.8161 -179.8666 0.3762 0.2401 -179.5171 179.6279 -0.6168 -0.2985 179.4568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 578 A 558 A 890 578 1873.3911063126 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.89D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 6.82D-07 NBFU= 555 Berny optimization. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00307 0.00409 0.00439 0.00481 0.00727 0.00957 0.01491 0.01589 0.01909 0.02181 0.02244 0.02276 0.02292 0.02318 0.02321 0.02327 0.02562 0.02623 0.02898 0.03340 0.03576 0.03646 0.03826 0.04785 0.04885 0.04899 0.05106 0.05346 0.05537 0.05554 0.05604 0.06175 0.07708 0.08242 0.08339 0.08428 0.08883 0.09501 0.12128 0.12259 0.12570 0.13055 0.15667 0.15990 0.16000 0.16000 0.16002 0.16007 0.16020 0.16037 0.16586 0.17768 0.19990 0.20843 0.21902 0.21993 0.22389 0.22780 0.23954 0.24560 0.24833 0.24994 0.25418 0.27331 0.27773 0.28976 0.29855 0.30098 0.30184 0.30654 0.32241 0.33047 0.34210 0.34330 0.34365 0.34405 0.34578 0.34669 0.34693 0.34749 0.34808 0.34927 0.35397 0.35730 0.35908 0.35938 0.36114 0.36212 0.36678 0.40468 0.43533 0.44439 0.45297 0.46425 0.48053 0.48645 0.49550 0.50500 0.53359 0.53504 0.57442 0.61091 0.63647 0.68259 -7.09880149e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.35467 3.31573 2.69483 1.83866 2.57050 2.75033 2.54814 2.50437 2.50024 2.56545 2.91329 2.93374 2.92465 2.89570 2.06882 2.06320 2.05913 2.05147 2.89629 2.06749 2.07324 2.65139 2.64689 2.89316 2.07202 2.07305 2.63215 2.62579 2.04244 2.06884 2.06621 2.06830 2.62265 2.04271 2.62342 2.04481 2.03884 2.03920 1.88899 2.09726 1.90656 2.27279 1.79316 1.79642 1.84349 1.87508 1.92406 1.95322 1.91708 1.94763 2.00868 1.84451 1.91236 1.90834 1.91862 1.86482 1.94255 1.89181 1.88030 1.88587 1.95920 1.90283 1.95758 1.90555 1.92344 1.91436 1.89501 1.86563 2.19500 2.06614 2.02188 1.96911 1.90284 1.90932 1.91286 1.91294 1.85314 2.14458 1.99841 2.14019 2.14655 2.05632 2.08028 1.93909 1.94567 1.93741 1.87998 1.87779 1.88103 2.07781 2.09957 2.10580 2.07522 2.10657 2.10139 1.92707 2.14224 2.21387 2.08179 2.09681 2.10458 2.00141 2.12538 2.15639 -2.84470 -0.75725 1.36847 3.04328 0.01250 -1.05370 1.01794 3.07461 1.95071 -2.26084 -0.20416 -0.01801 3.11948 -3.03405 0.10344 -0.00336 3.13274 0.01482 -3.12246 -0.00703 3.14017 1.11793 -0.98951 -2.99296 -0.91719 -3.02463 1.25511 -3.09059 1.08515 -0.91830 1.26418 -0.81101 -2.90980 -3.00306 1.20494 -0.89386 -0.84676 -2.92195 1.26244 -3.05482 0.10726 1.20396 -1.91715 -0.97268 2.18940 -2.98202 -0.85643 1.18769 -0.90984 1.21575 -3.02331 1.13216 -3.02544 -0.98132 -3.12140 1.03234 -0.98720 1.04125 -1.08820 -3.10775 -0.99163 -3.12108 1.14256 -0.00226 -3.13831 3.11931 -0.01675 3.13578 0.00340 0.01265 -3.11972 1.05181 -3.13428 -1.03698 -3.10757 -1.01048 1.08681 -1.08034 1.01675 3.11405 -3.12849 0.01208 0.00799 -3.13462 0.00014 3.13998 3.13239 -0.01095 -3.13946 0.00586 0.00316 -3.13471 3.13557 -0.00978 -0.00428 3.13355 -0.00000 0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 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0.00004 -0.00010 -0.00030 0.00002 -0.00019 -0.00004 0.00032 -0.00002 0.00008 0.00010 0.00008 0.00000 0.00002 0.00000 0.00005 0.00007 0.00005 0.00012 0.00003 0.00006 0.00008 -0.00001 0.00002 0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00006 0.00009 0.00012 0.00014 -0.00006 -0.00007 -0.00005 -0.00009 -0.00010 -0.00008 -0.00006 -0.00007 -0.00005 -0.00005 -0.00005 -0.00006 -0.00007 -0.00008 -0.00009 -0.00006 -0.00007 -0.00007 0.00003 0.00002 0.00001 -0.00000 0.00005 0.00004 0.00007 0.00006 -0.00008 -0.00009 -0.00010 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00005 -0.00005 -0.00004 -0.00004 -0.00009 -0.00007 -0.00008 -0.00005 0.00000 0.00001 0.00000 0.00002 0.00006 0.00005 0.00003 0.00002 -0.00001 0.00004 -0.00006 0.00001 0.00003 0.00006 -0.00001 -0.00003 -0.00005 -0.00003 0.00002 -0.00008 0.00005 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00002 -0.00006 0.00005 0.00003 -0.00001 0.00006 -0.00009 -0.00002 -0.00005 0.00004 -0.00002 0.00002 0.00003 -0.00005 -0.00006 -0.00002 0.00011 -0.00011 0.00012 -0.00003 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00050 0.00050 0.00044 0.00002 0.00023 0.00004 0.00012 0.00022 -0.00023 -0.00015 -0.00005 -0.00001 0.00001 0.00024 0.00026 -0.00040 0.00002 -0.00022 -0.00024 0.00039 -0.00003 -0.00006 0.00001 -0.00001 -0.00009 -0.00001 -0.00004 -0.00002 0.00006 0.00003 -0.00017 -0.00014 -0.00031 -0.00021 -0.00018 -0.00035 -0.00020 -0.00017 -0.00033 -0.00018 -0.00027 -0.00017 -0.00026 -0.00014 -0.00023 -0.00013 -0.00013 -0.00011 -0.00022 -0.00022 -0.00020 -0.00019 -0.00019 -0.00016 -0.00016 -0.00016 -0.00018 -0.00015 -0.00015 -0.00017 -0.00016 -0.00016 -0.00018 0.00003 -0.00006 0.00012 0.00003 0.00008 0.00011 0.00000 0.00003 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 -0.00009 -0.00008 -0.00008 -0.00008 -0.00011 -0.00009 -0.00003 -0.00001 -0.00003 0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00002 3.35466 3.31577 2.69477 1.83867 2.57052 2.75040 2.54813 2.50435 2.50019 2.56543 2.91330 2.93366 2.92469 2.89569 2.06882 2.06318 2.05911 2.05146 2.89629 2.06748 2.07323 2.65138 2.64689 2.89317 2.07201 2.07303 2.63215 2.62579 2.04243 2.06884 2.06620 2.06828 2.62263 2.04271 2.62340 2.04480 2.03885 2.03921 1.88898 2.09728 1.90652 2.27278 1.79317 1.79644 1.84344 1.87513 1.92409 1.95322 1.91714 1.94755 2.00866 1.84446 1.91240 1.90832 1.91864 1.86485 1.94251 1.89175 1.88029 1.88599 1.95909 1.90296 1.95755 1.90555 1.92346 1.91438 1.89500 1.86564 2.19500 2.06614 2.02188 1.96910 1.90286 1.90930 1.91286 1.91294 1.85316 2.14460 1.99839 2.14018 2.14657 2.05630 2.08028 1.93907 1.94566 1.93740 1.87999 1.87780 1.88105 2.07780 2.09959 2.10579 2.07519 2.10659 2.10140 1.92709 2.14222 2.21386 2.08177 2.09680 2.10461 2.00140 2.12537 2.15640 -2.84419 -0.75675 1.36892 3.04329 0.01274 -1.05366 1.01805 3.07483 1.95049 -2.26099 -0.20421 -0.01802 3.11949 -3.03381 0.10370 -0.00375 3.13276 0.01460 -3.12270 -0.00664 3.14014 1.11787 -0.98950 -2.99297 -0.91727 -3.02465 1.25507 -3.09061 1.08520 -0.91827 1.26401 -0.81115 -2.91011 -3.00327 1.20475 -0.89420 -0.84696 -2.92212 1.26211 -3.05500 0.10699 1.20379 -1.91740 -0.97282 2.18917 -2.98215 -0.85656 1.18758 -0.91006 1.21553 -3.02351 1.13197 -3.02563 -0.98148 -3.12156 1.03217 -0.98739 1.04110 -1.08836 -3.10792 -0.99179 -3.12125 1.14238 -0.00223 -3.13837 3.11942 -0.01672 3.13586 0.00351 0.01265 -3.11969 1.05170 -3.13439 -1.03709 -3.10767 -1.01058 1.08672 -1.08042 1.01667 3.11397 -3.12860 0.01199 0.00796 -3.13463 0.00011 3.14000 3.13233 -0.01096 -3.13946 0.00586 0.00314 -3.13472 3.13560 -0.00976 -0.00430 3.13353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001076 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.453969e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7752 1.7546 1.426 0.973 1.3602 1.4554 1.3484 1.3253 1.3231 1.3576 1.5416 1.5525 1.5477 1.5323 1.0948 1.0918 1.0896 1.0856 1.5326 1.0941 1.0971 1.4031 1.4007 1.531 1.0965 1.097 1.3929 1.3895 1.0808 1.0948 1.0934 1.0945 1.3878 1.081 1.3883 1.0821 1.0789 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.231 120.1644 109.2376 130.2212 102.7404 102.9273 105.6244 107.4341 110.2405 111.9113 109.8404 111.5913 115.089 105.6825 109.5699 109.3398 109.9289 106.8465 111.3002 108.3928 107.7334 108.0526 112.2537 109.0242 112.1609 109.1798 110.2052 109.6849 108.5763 106.8927 125.7643 118.381 115.8452 112.8218 109.0245 109.3958 109.5989 109.6034 106.1772 122.8752 114.5004 122.6237 122.9885 117.8185 119.191 111.1015 111.4785 111.0056 107.7151 107.5893 107.7753 119.0497 120.2967 120.6536 118.9015 120.6974 120.401 110.4131 122.7412 126.8452 119.2778 120.1382 120.5837 114.6723 121.775 123.5519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -162.9891 -43.3871 78.4078 174.3668 0.7163 -60.3724 58.3235 176.1623 111.7677 -129.5364 -11.6975 -1.0319 178.7329 -173.8381 5.9266 -0.1923 179.4926 0.8492 -178.9035 -0.4028 179.9186 64.0528 -56.695 -171.4839 -52.5509 -173.2986 71.9125 -177.0779 62.1743 -52.6145 72.4323 -46.4673 -166.7194 -172.0626 69.0378 -51.2143 -48.5159 -167.4156 72.3324 -175.0282 6.1456 68.9818 -109.8444 -55.7302 125.4436 -170.8573 -49.0701 68.0495 -52.1299 69.6573 -173.2232 64.8678 -173.3449 -56.2254 -178.8429 59.1485 -56.5627 59.6591 -62.3495 -178.0607 -56.8162 -178.8248 65.464 -0.1293 -179.8121 178.7232 -0.9596 179.6667 0.195 0.725 -178.7467 60.2646 -179.5808 -59.4148 -178.0509 -57.8962 62.2698 -61.899 58.2557 178.4217 -179.2492 0.6923 0.4581 -179.6005 0.0079 179.9078 179.4726 -0.6275 -179.878 0.3357 0.1808 -179.6055 179.6551 -0.5604 -0.2451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0456916942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 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4.291825 6.406748 6.869332 8.535443 4.162140 2.769681 5.051426 2.155654 5.139013 1.096465 5.843299 5.785698 2.161561 6.964396 6.911269 7.520342 7.430159 8.126709 2.493013 3.181322 4.875886 5.226714 2.499169 3.054044 0.000000 5.033758 9.009686 4.877105 6.221717 6.999740 8.322764 4.246938 2.755330 4.780304 2.160823 5.165244 1.097009 5.501272 6.148790 2.162024 6.670054 7.217464 7.146719 7.437922 8.179828 2.990792 2.596136 4.702958 4.584522 3.065119 2.510990 1.753826 0.000000 5.002291 6.756325 0.972978 2.520302 2.039470 4.137530 1.961746 3.207202 2.424643 3.733583 2.749080 5.129832 4.050966 2.871965 6.055060 5.070158 4.174040 3.751170 5.106904 3.243995 3.464024 4.069167 2.518409 3.485500 3.274091 4.071670 5.218627 5.738156 0.000000 4.923085 4.865900 2.257217 3.895128 3.598922 4.950053 2.671701 3.645603 3.868417 4.800311 2.131433 5.871436 3.354927 1.080812 7.134983 3.846805 2.136309 4.688357 3.369927 4.295645 3.337132 4.265493 4.439139 4.640830 4.631317 5.427632 5.629498 6.268844 2.371626 0.000000 6.617839 10.991605 5.650109 6.733304 7.387882 8.886225 5.346715 4.235710 5.343952 2.820623 6.676524 2.179303 7.207136 7.682808 1.094785 8.531306 8.939206 7.759965 9.307938 8.625563 4.730143 4.425537 4.759965 5.241566 3.164572 2.576621 3.078394 2.524986 6.309616 7.601724 0.000000 7.423030 11.303063 6.235432 7.880176 8.443219 10.067829 6.059796 4.720933 6.458233 3.505017 7.246648 2.182959 7.820731 8.080515 1.093393 9.040051 9.264853 8.964659 9.691970 9.724012 4.829337 4.929140 5.994834 6.440399 3.794727 3.764967 2.504219 2.506791 7.037104 7.935108 1.767071 0.000000 7.293602 10.989922 5.144673 6.900434 7.257837 9.081685 5.274584 4.241638 5.584343 2.812473 6.652148 2.177883 7.469844 7.389420 1.094495 8.761765 8.688511 8.102573 9.298381 8.569157 4.427294 4.792133 4.926432 5.810859 2.610455 3.107248 2.525467 3.077889 5.832270 7.075780 1.766542 1.767515 0.000000 2.760013 2.860802 5.863594 5.162789 5.943368 5.411754 4.776633 5.264383 5.196284 6.699341 3.425516 7.514984 2.151204 3.846977 8.946728 1.080955 3.393139 4.804880 2.150426 6.022766 5.428086 4.713625 6.274327 4.909556 7.307515 6.835718 7.644338 7.151618 6.054096 4.927720 9.064665 9.599633 9.458038 0.000000 5.623232 2.876733 4.675130 5.462982 5.249569 5.729061 4.686456 5.556029 5.737342 6.940438 3.427361 7.871128 3.852673 2.153308 9.269501 3.392431 1.082067 5.728786 2.149064 5.403032 5.163295 5.817686 6.543666 6.263648 6.962901 7.529330 7.561244 8.044608 4.685868 2.469102 9.742510 9.977004 9.340948 4.288846 0.000000 3.186352 6.352807 4.866537 2.134463 3.235481 2.150937 3.929410 5.005546 2.880852 5.746986 3.782216 7.093466 3.462868 4.724500 8.048773 4.186467 5.295182 1.078908 5.048499 3.154465 5.833613 4.849664 3.664839 2.569555 6.074863 5.304151 7.674479 7.063114 4.560131 5.333775 7.769022 9.009255 8.327766 4.446028 6.204612 0.000000 6.463694 7.069398 4.688207 3.138047 2.104017 2.151006 4.964382 6.491264 4.471627 7.119231 4.916133 8.627416 5.571752 4.793265 9.473720 6.048975 5.333313 3.139018 5.929278 1.079101 6.928138 6.996319 4.768080 5.201161 6.788943 7.058850 8.883916 9.076976 3.771890 4.684049 9.467932 10.522319 9.275895 6.787400 5.622643 4.167722 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557698 0.1898541 0.1553558 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1853.8892515921 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450933253 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1859.7880601606 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0457232768 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1851.0429190309 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0446385853 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1853.0083189245 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449716500 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1860.2196656326 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455667119 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1857.4448368489 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453829518 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1857.8214045313 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454241792 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1858.7239239043 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455060197 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1859.0019228095 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455305305 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1859.1247857187 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455493887 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1859.1467263653 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455562034 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1859.0992088643 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455527337 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 2.00D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.14D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.32384142855 -1703.51874175596 -0.194900327411 -1703.85830218599 -0.339560430036 -1703.87830561313 -0.020003427137 -1703.89806319871 -0.019757585580 -1703.89893359784 -0.000870399130 -1703.89904673640 -0.000113138554 -1703.89905981246 -0.000013076062 -1703.89906056558 -0.000000753120 -1703.89906069666 -0.000000131087 -1703.89906070197 -0.000000005309 -1703.89906070435 -0.000000002375 -1703.89906070445 -0.000000000102 -1703.89906070442 0.000000000033 -1703.89906070425 0.000000000170 -1703.89906070454 -0.000000000295 -1703.89906070 16 1.698967621494e+03 -7.756608435885e+03 2.480396339068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.20440115e-01 -3.29219010e-01 2.29251335e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005118505 -0.003030306 -0.013217791 -0.011492068 0.009049298 -0.000832151 0.004153809 -0.002894012 0.011937673 0.009546547 0.002743611 -0.007524376 0.007080247 -0.000922568 0.018230654 -0.014473867 -0.003840925 -0.004076766 0.000488353 0.003814316 -0.009023835 0.001834952 0.002911552 -0.001613718 0.007366627 -0.002800757 -0.004500973 0.000561205 -0.002046683 0.000343725 0.000036413 0.000277115 0.001649442 0.000480738 0.002111777 -0.000362485 -0.002094431 0.001317998 0.003821745 0.000700177 -0.000656095 0.005224814 0.003268377 -0.000987518 -0.000064839 -0.001961721 0.001697193 -0.004503484 -0.001295963 0.000975324 0.005223034 0.001080330 0.002903119 -0.017335622 0.005044892 -0.004081504 0.000185276 -0.011820843 -0.005996267 0.011936115 -0.000806881 -0.000172556 0.001443340 -0.000665685 -0.000277289 -0.000452947 -0.000219005 0.000644313 0.001637805 -0.000715562 0.001048923 0.000139137 -0.001120457 -0.000285257 0.001329593 -0.000235500 -0.000712483 -0.000862669 -0.000152565 0.001202655 0.001383384 -0.000324627 0.000796601 -0.001740048 -0.001434483 -0.001429820 0.000535124 0.001009522 -0.001092528 0.000236860 -0.000279753 -0.001698840 -0.001717227 0.001954081 0.001359438 -0.000377973 0.000002311 -0.000997716 0.002123655 -0.000206656 0.000192915 -0.000431264 -0.000812626 0.000680267 0.000626512 0.000647627 0.000408509 0.000110862 -0.000262018 -0.000211799 0.000519418 0.018230654 0.004661586 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.90216785412 -1703.90217147543 -0.000003621305 -1703.90217144696 0.000000028466 -1703.90217152865 -0.000000081686 -1703.90217153327 -0.000000004625 -1703.90217153384 -0.000000000567 -1703.90217153392 -0.000000000076 -1703.90217153389 0.000000000031 -1703.90217153394 -0.000000000050 -1703.90217153 9 1.698387566311e+03 -7.727563490316e+03 2.466220096340e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT116933.500S Mon Jul 12 20:52:10 2021 8.16727467e-01 -3.29662735e-01 2.23986845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9021715 5.899E-9 1.2E-5 -3.1628854,-2.1860767,5.3489621,-2.5139037,-4.5993249,1.2227505 C01 [X(C14H17Cl2N3O1)] 0.8712202 0.0193392 -0.2578618 -0.000008003 -0.000000511 0.000002123 -0.000005876 0.000005989 -0.000000703 -0.000009880 0.000019021 -0.000025202 -0.000016178 -0.000004986 -0.000012200 -0.000041714 0.000016971 -0.000000721 0.000027966 0.000049145 0.000012716 0.000001271 -0.000028111 0.000016392 0.000009923 0.000001716 -0.000010380 0.000027853 0.000021108 0.000006195 -0.000003270 -0.000005686 -0.000000464 -0.000011045 0.000003241 -0.000006431 -0.000005368 0.000007783 -0.000000934 0.000009140 -0.000001744 0.000012074 -0.000006201 -0.000001410 -0.000007448 0.000007041 -0.000006274 0.000001801 -0.000008309 0.000005835 -0.000002671 -0.000007423 0.000004582 -0.000000059 -0.000003242 -0.000026436 0.000027590 0.000027082 -0.000019944 0.000002546 0.000022313 -0.000034760 -0.000014151 -0.000001348 -0.000004399 0.000001821 0.000005477 -0.000001193 0.000006086 -0.000015147 -0.000005524 -0.000001562 -0.000004867 0.000013771 0.000002824 0.000001486 0.000000135 -0.000001081 0.000001816 0.000002942 0.000001282 0.000001172 -0.000003282 -0.000002999 -0.000000036 -0.000004562 0.000002443 0.000008821 -0.000008567 -0.000003332 0.000002264 0.000002634 -0.000001275 -0.000001447 0.000001548 0.000002083 -0.000005119 -0.000002870 -0.000001432 -0.000001395 0.000002247 -0.000004050 0.000000276 0.000001689 0.000002860 0.000001500 0.000000033 -0.000002699 0.000001730 -0.000001766 -0.000004901 -0.000001261 0.000001633 0.000003860 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF4 gas EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7752 1.7546 1.426 0.973 1.3602 1.4554 1.3484 1.3253 1.3231 1.3576 1.5416 1.5525 1.5477 1.5323 1.0948 1.0918 1.0896 1.0856 1.5326 1.0941 1.0971 1.4031 1.4007 1.531 1.0965 1.097 1.3929 1.3895 1.0808 1.0948 1.0934 1.0945 1.3878 1.081 1.3883 1.0821 1.0789 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.231 120.1644 109.2376 130.2212 102.7404 102.9273 105.6244 107.4341 110.2405 111.9113 109.8404 111.5913 115.089 105.6825 109.5699 109.3398 109.9289 106.8465 111.3002 108.3928 107.7334 108.0526 112.2537 109.0242 112.1609 109.1798 110.2052 109.6849 108.5763 106.8927 125.7643 118.381 115.8452 112.8218 109.0245 109.3958 109.5989 109.6034 106.1772 122.8752 114.5004 122.6237 122.9885 117.8185 119.191 111.1015 111.4785 111.0056 107.7151 107.5893 107.7753 119.0497 120.2967 120.6536 118.9015 120.6974 120.401 110.4131 122.7412 126.8452 119.2778 120.1382 120.5837 114.6723 121.775 123.5519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -162.9891 -43.3871 78.4078 174.3668 0.7163 -60.3724 58.3235 176.1623 111.7677 -129.5364 -11.6975 -1.0319 178.7329 -173.8381 5.9266 -0.1923 179.4926 0.8492 -178.9035 -0.4028 179.9186 64.0528 -56.695 -171.4839 -52.5509 -173.2986 71.9125 -177.0779 62.1743 -52.6145 72.4323 -46.4673 -166.7194 -172.0626 69.0378 -51.2143 -48.5159 -167.4156 72.3324 -175.0282 6.1456 68.9818 -109.8444 -55.7302 125.4436 -170.8573 -49.0701 68.0495 -52.1299 69.6573 -173.2232 64.8678 -173.3449 -56.2254 -178.8429 59.1485 -56.5627 59.6591 -62.3495 -178.0607 -56.8162 -178.8248 65.464 -0.1293 -179.8121 178.7232 -0.9596 179.6667 0.195 0.725 -178.7467 60.2646 -179.5808 -59.4148 -178.0509 -57.8962 62.2698 -61.899 58.2557 178.4217 -179.2492 0.6923 0.4581 -179.6005 0.0079 179.9078 179.4726 -0.6275 -179.878 0.3357 0.1808 -179.6055 179.6551 -0.5604 -0.2451 179.5394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00218 0.00255 0.00310 0.00323 0.00349 0.00621 0.00884 0.00971 0.01341 0.01719 0.01774 0.01823 0.02136 0.02338 0.02406 0.02532 0.02657 0.02985 0.03365 0.03630 0.03671 0.03839 0.03906 0.03927 0.04026 0.04194 0.04394 0.04564 0.04591 0.05168 0.05721 0.06000 0.06979 0.07237 0.07275 0.07693 0.07933 0.07975 0.08143 0.09866 0.10887 0.11353 0.11625 0.11713 0.11801 0.12131 0.12266 0.12573 0.13575 0.13736 0.14816 0.15939 0.16067 0.17162 0.17811 0.18112 0.18554 0.19355 0.19784 0.20529 0.21162 0.21593 0.22392 0.23115 0.23884 0.24324 0.25511 0.26058 0.26648 0.26882 0.28229 0.29376 0.29761 0.30448 0.31959 0.32238 0.32427 0.32868 0.33029 0.33041 0.33278 0.33629 0.34009 0.34097 0.34416 0.35148 0.35347 0.36149 0.36461 0.36688 0.36888 0.37123 0.37669 0.39602 0.40087 0.41539 0.43511 0.45833 0.46477 0.47750 0.48563 0.50501 0.51479 0.59844 0.62222 Angle between quadratic step and forces= 68.66 degrees. 1 2 0.00037576 0.00000007 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.35467 3.31573 2.69483 1.83866 2.57050 2.75033 2.54814 2.50437 2.50024 2.56545 2.91329 2.93374 2.92465 2.89570 2.06882 2.06320 2.05913 2.05147 2.89629 2.06749 2.07324 2.65139 2.64689 2.89316 2.07202 2.07305 2.63215 2.62579 2.04244 2.06884 2.06621 2.06830 2.62265 2.04271 2.62342 2.04481 2.03884 2.03920 1.88899 2.09726 1.90656 2.27279 1.79316 1.79642 1.84349 1.87508 1.92406 1.95322 1.91708 1.94763 2.00868 1.84451 1.91236 1.90834 1.91862 1.86482 1.94255 1.89181 1.88030 1.88587 1.95920 1.90283 1.95758 1.90555 1.92344 1.91436 1.89501 1.86563 2.19500 2.06614 2.02188 1.96911 1.90284 1.90932 1.91286 1.91294 1.85314 2.14458 1.99841 2.14019 2.14655 2.05632 2.08028 1.93909 1.94567 1.93741 1.87998 1.87779 1.88103 2.07781 2.09957 2.10580 2.07522 2.10657 2.10139 1.92707 2.14224 2.21387 2.08179 2.09681 2.10458 2.00141 2.12538 2.15639 -2.84470 -0.75725 1.36847 3.04328 0.01250 -1.05370 1.01794 3.07461 1.95071 -2.26084 -0.20416 -0.01801 3.11948 -3.03405 0.10344 -0.00336 3.13274 0.01482 -3.12246 -0.00703 3.14017 1.11793 -0.98951 -2.99296 -0.91719 -3.02463 1.25511 -3.09059 1.08515 -0.91830 1.26418 -0.81101 -2.90980 -3.00306 1.20494 -0.89386 -0.84676 -2.92195 1.26244 -3.05482 0.10726 1.20396 -1.91715 -0.97268 2.18940 -2.98202 -0.85643 1.18769 -0.90984 1.21575 -3.02331 1.13216 -3.02544 -0.98132 -3.12140 1.03234 -0.98720 1.04125 -1.08820 -3.10775 -0.99163 -3.12108 1.14256 -0.00226 -3.13831 3.11931 -0.01675 3.13578 0.00340 0.01265 -3.11972 1.05181 -3.13428 -1.03698 -3.10757 -1.01048 1.08681 -1.08034 1.01675 3.11405 -3.12849 0.01208 0.00799 -3.13462 0.00014 3.13998 3.13239 -0.01095 -3.13946 0.00586 0.00316 -3.13471 3.13557 -0.00978 -0.00428 3.13355 -0.00000 0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00011 0.00000 0.00002 0.00006 -0.00004 -0.00005 -0.00006 -0.00003 0.00004 -0.00012 0.00007 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00005 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00004 0.00012 -0.00001 0.00001 0.00007 -0.00015 -0.00002 -0.00006 0.00009 -0.00003 0.00001 0.00002 -0.00004 -0.00009 -0.00001 0.00020 -0.00015 0.00009 -0.00003 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00003 0.00065 0.00071 0.00060 -0.00002 0.00009 0.00003 0.00019 0.00025 -0.00010 0.00006 0.00012 0.00008 0.00004 0.00021 0.00016 -0.00024 0.00004 -0.00021 -0.00016 0.00029 0.00000 -0.00001 0.00008 0.00006 -0.00013 -0.00004 -0.00007 0.00000 0.00009 0.00006 -0.00022 -0.00021 -0.00037 -0.00018 -0.00018 -0.00033 -0.00019 -0.00019 -0.00034 -0.00022 -0.00035 -0.00021 -0.00034 -0.00017 -0.00030 -0.00011 -0.00011 -0.00007 -0.00022 -0.00022 -0.00018 -0.00021 -0.00021 -0.00017 -0.00025 -0.00025 -0.00027 -0.00025 -0.00025 -0.00028 -0.00025 -0.00025 -0.00028 0.00007 -0.00006 0.00020 0.00007 0.00009 0.00014 -0.00003 0.00002 -0.00022 -0.00023 -0.00022 -0.00020 -0.00021 -0.00020 -0.00019 -0.00020 -0.00019 -0.00018 -0.00016 -0.00005 -0.00004 -0.00003 -0.00001 -0.00007 -0.00005 0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00004 0.00001 0.00002 -0.00001 0.00006 -0.00011 0.00000 0.00002 0.00006 -0.00004 -0.00005 -0.00006 -0.00003 0.00004 -0.00012 0.00007 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00005 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00004 0.00012 -0.00001 0.00001 0.00007 -0.00015 -0.00002 -0.00006 0.00009 -0.00003 0.00001 0.00002 -0.00004 -0.00009 -0.00001 0.00020 -0.00015 0.00009 -0.00003 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00003 0.00065 0.00071 0.00060 -0.00002 0.00009 0.00003 0.00019 0.00025 -0.00010 0.00006 0.00012 0.00008 0.00004 0.00021 0.00016 -0.00024 0.00004 -0.00021 -0.00016 0.00029 0.00000 -0.00001 0.00008 0.00006 -0.00013 -0.00004 -0.00007 0.00000 0.00009 0.00006 -0.00022 -0.00021 -0.00037 -0.00018 -0.00018 -0.00033 -0.00019 -0.00019 -0.00034 -0.00022 -0.00035 -0.00021 -0.00034 -0.00017 -0.00030 -0.00011 -0.00011 -0.00007 -0.00022 -0.00022 -0.00018 -0.00021 -0.00021 -0.00017 -0.00025 -0.00025 -0.00027 -0.00025 -0.00025 -0.00028 -0.00025 -0.00025 -0.00028 0.00007 -0.00006 0.00020 0.00007 0.00009 0.00014 -0.00003 0.00002 -0.00022 -0.00023 -0.00022 -0.00020 -0.00021 -0.00020 -0.00019 -0.00020 -0.00019 -0.00018 -0.00016 -0.00005 -0.00004 -0.00003 -0.00001 -0.00007 -0.00005 0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00004 0.00001 0.00002 3.35466 3.31579 2.69472 1.83866 2.57052 2.75040 2.54809 2.50432 2.50018 2.56542 2.91332 2.93362 2.92471 2.89569 2.06882 2.06318 2.05910 2.05146 2.89628 2.06748 2.07323 2.65137 2.64689 2.89317 2.07201 2.07303 2.63216 2.62579 2.04244 2.06883 2.06620 2.06828 2.62262 2.04270 2.62339 2.04480 2.03886 2.03921 1.88904 2.09727 1.90653 2.27280 1.79318 1.79645 1.84346 1.87520 1.92405 1.95323 1.91715 1.94748 2.00866 1.84445 1.91244 1.90831 1.91863 1.86484 1.94251 1.89173 1.88029 1.88607 1.95905 1.90293 1.95755 1.90556 1.92347 1.91437 1.89498 1.86564 2.19502 2.06612 2.02188 1.96909 1.90287 1.90930 1.91285 1.91294 1.85316 2.14462 1.99837 2.14019 2.14657 2.05630 2.08029 1.93908 1.94565 1.93740 1.87999 1.87780 1.88105 2.07778 2.09960 2.10580 2.07519 2.10659 2.10141 1.92708 2.14223 2.21387 2.08176 2.09679 2.10463 2.00138 2.12538 2.15641 -2.84404 -0.75654 1.36907 3.04326 0.01259 -1.05367 1.01813 3.07486 1.95061 -2.26078 -0.20404 -0.01792 3.11951 -3.03384 0.10360 -0.00359 3.13278 0.01461 -3.12262 -0.00674 3.14018 1.11793 -0.98943 -2.99290 -0.91732 -3.02468 1.25504 -3.09059 1.08524 -0.91823 1.26396 -0.81122 -2.91017 -3.00324 1.20476 -0.89419 -0.84696 -2.92214 1.26210 -3.05503 0.10691 1.20375 -1.91749 -0.97285 2.18910 -2.98213 -0.85654 1.18762 -0.91006 1.21553 -3.02350 1.13195 -3.02565 -0.98149 -3.12165 1.03209 -0.98748 1.04100 -1.08845 -3.10802 -0.99188 -3.12133 1.14228 -0.00218 -3.13838 3.11951 -0.01668 3.13587 0.00354 0.01263 -3.11970 1.05159 -3.13450 -1.03720 -3.10778 -1.01069 1.08661 -1.08053 1.01656 3.11386 -3.12866 0.01192 0.00794 -3.13466 0.00011 3.13998 3.13232 -0.01100 -3.13945 0.00585 0.00315 -3.13473 3.13560 -0.00974 -0.00427 3.13358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001458 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.711761e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7752 1.7546 1.426 0.973 1.3602 1.4554 1.3484 1.3253 1.3231 1.3576 1.5416 1.5525 1.5477 1.5323 1.0948 1.0918 1.0896 1.0856 1.5326 1.0941 1.0971 1.4031 1.4007 1.531 1.0965 1.097 1.3929 1.3895 1.0808 1.0948 1.0934 1.0945 1.3878 1.081 1.3883 1.0821 1.0789 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.231 120.1644 109.2376 130.2212 102.7404 102.9273 105.6244 107.4341 110.2405 111.9113 109.8404 111.5913 115.089 105.6825 109.5699 109.3398 109.9289 106.8465 111.3002 108.3928 107.7334 108.0526 112.2537 109.0242 112.1609 109.1798 110.2052 109.6849 108.5763 106.8927 125.7643 118.381 115.8452 112.8218 109.0245 109.3958 109.5989 109.6034 106.1772 122.8752 114.5004 122.6237 122.9885 117.8185 119.191 111.1015 111.4785 111.0056 107.7151 107.5893 107.7753 119.0497 120.2967 120.6536 118.9015 120.6974 120.401 110.4131 122.7412 126.8452 119.2778 120.1382 120.5837 114.6723 121.775 123.5519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -162.9891 -43.3871 78.4078 174.3668 0.7163 -60.3724 58.3235 176.1623 111.7677 -129.5364 -11.6975 -1.0319 178.7329 -173.8381 5.9266 -0.1923 179.4926 0.8492 -178.9035 -0.4028 179.9186 64.0528 -56.695 -171.4839 -52.5509 -173.2986 71.9125 -177.0779 62.1743 -52.6145 72.4323 -46.4673 -166.7194 -172.0626 69.0378 -51.2143 -48.5159 -167.4156 72.3324 -175.0282 6.1456 68.9818 -109.8444 -55.7302 125.4436 -170.8573 -49.0701 68.0495 -52.1299 69.6573 -173.2232 64.8678 -173.3449 -56.2254 -178.8429 59.1485 -56.5627 59.6591 -62.3495 -178.0607 -56.8162 -178.8248 65.464 -0.1293 -179.8121 178.7232 -0.9596 179.6667 0.195 0.725 -178.7467 60.2646 -179.5808 -59.4148 -178.0509 -57.8962 62.2698 -61.899 58.2557 178.4217 -179.2492 0.6923 0.4581 -179.6005 0.0079 179.9078 179.4726 -0.6275 -179.878 0.3357 0.1808 -179.6055 179.6551 -0.5604 -0.2451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1859.0992088643 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455527337 0.000000 5.367653 0.000000 4.683066 6.693030 0.000000 3.777240 6.569787 2.977952 0.000000 4.962947 6.809443 2.863195 1.360249 0.000000 4.880714 6.405302 4.812131 2.193910 2.258617 0.000000 3.279633 6.123278 1.426043 2.483932 3.016418 4.447015 0.000000 3.467070 6.820612 2.365266 3.844853 4.492275 5.883038 1.541645 0.000000 3.256091 6.885427 2.402156 1.455414 2.440914 3.615721 1.552467 2.563802 0.000000 4.579000 8.341524 2.962637 4.445507 5.030402 6.626570 2.593859 1.532340 3.040817 0.000000 2.797132 4.577944 2.440478 2.889710 3.395963 4.238655 1.547656 2.528139 2.563920 3.932030 0.000000 5.442928 9.170593 4.272959 5.945025 6.548448 8.111099 3.939287 2.543397 4.520019 1.532650 5.066524 0.000000 1.775214 4.011459 3.782449 3.427830 4.240524 4.404972 2.627171 3.251481 3.188509 4.677171 1.403058 5.669507 0.000000 4.053884 4.015237 2.712356 3.671409 3.692937 4.615548 2.533367 3.510585 3.663368 4.868776 1.400676 5.933145 2.375693 0.000000 6.704330 10.662253 5.300726 6.849798 7.395570 9.040004 5.141574 3.914578 5.445545 2.552095 6.425741 1.530993 7.065368 7.294071 0.000000 2.672507 2.717821 4.881481 4.471534 5.124674 4.905714 3.905662 4.522020 4.499003 6.000761 2.452723 6.898338 1.392874 2.766055 8.343308 0.000000 4.541583 2.729819 4.094574 4.665380 4.676931 5.102565 3.841231 4.711909 4.852078 6.150530 2.451935 7.116038 2.770623 1.389510 8.536888 2.411215 0.000000 3.733420 6.312441 4.220183 1.348416 2.208433 1.323068 3.550957 4.850076 2.543815 5.572086 3.494483 7.017552 3.556932 4.242088 7.958329 4.323451 4.913741 0.000000 3.982125 1.754609 4.993507 4.989918 5.299213 5.223888 4.368840 5.116366 5.179619 6.623762 2.823378 7.531867 2.396565 2.392191 8.997807 1.387849 1.388255 4.935105 0.000000 5.451798 6.682251 4.080245 2.098019 1.325257 1.357580 4.120569 5.635081 3.489176 6.285280 4.119731 7.800189 4.700533 4.256456 8.677448 5.309652 4.918508 2.096949 5.396421 0.000000 4.104350 6.615081 2.518547 4.596754 5.044309 6.526044 2.118401 1.094774 3.470220 2.158174 2.716769 2.719838 3.547498 3.323051 4.169699 4.619435 4.443518 5.608572 4.983386 6.169745 0.000000 2.714732 6.612071 3.315035 4.159616 5.044266 6.071633 2.167088 1.091799 2.897649 2.163468 2.697528 2.827393 2.916480 3.866839 4.233200 4.151928 4.874126 4.927861 4.980121 6.061367 1.755949 0.000000 4.210287 7.908348 2.520515 2.075171 2.709068 4.206659 2.155439 2.852569 1.089642 2.762912 3.479104 4.266331 4.235798 4.453296 4.926866 5.562762 5.731950 3.257788 6.186877 3.882258 3.766302 3.377090 0.000000 2.574691 6.989998 3.352238 2.063790 3.313263 3.934365 2.205712 2.775026 1.085591 3.240441 2.935872 4.558648 3.091918 4.233064 5.482701 4.407807 5.283084 2.665112 5.340648 4.151125 3.794505 2.698848 1.771159 0.000000 5.350774 8.690061 2.576246 4.454666 4.755206 6.620428 2.757934 2.155600 3.209871 1.094067 4.213324 2.162328 5.200120 4.931675 2.794443 6.504194 6.285556 5.714070 6.957183 6.068742 2.544551 3.058373 2.693511 3.709981 0.000000 4.424573 8.736758 3.488344 4.203941 4.959386 6.366070 2.917831 2.170944 2.782740 1.097110 4.287164 2.150349 4.856373 5.394869 2.756236 6.233974 6.665742 5.234722 7.012510 6.159638 3.067521 2.480434 2.365482 2.750540 1.760171 0.000000 5.892219 9.011348 4.291825 6.406748 6.869332 8.535443 4.162140 2.769681 5.051426 2.155654 5.139013 1.096465 5.843299 5.785698 2.161561 6.964396 6.911269 7.520342 7.430159 8.126709 2.493013 3.181322 4.875886 5.226714 2.499169 3.054044 0.000000 5.033758 9.009686 4.877105 6.221717 6.999740 8.322764 4.246938 2.755330 4.780304 2.160823 5.165244 1.097009 5.501272 6.148790 2.162024 6.670054 7.217464 7.146719 7.437922 8.179828 2.990792 2.596136 4.702958 4.584522 3.065119 2.510990 1.753826 0.000000 5.002291 6.756325 0.972978 2.520302 2.039470 4.137530 1.961746 3.207202 2.424643 3.733583 2.749080 5.129832 4.050966 2.871965 6.055060 5.070158 4.174040 3.751170 5.106904 3.243995 3.464024 4.069167 2.518409 3.485500 3.274091 4.071670 5.218627 5.738156 0.000000 4.923085 4.865900 2.257217 3.895128 3.598922 4.950053 2.671701 3.645603 3.868417 4.800311 2.131433 5.871436 3.354927 1.080812 7.134983 3.846805 2.136309 4.688357 3.369927 4.295645 3.337132 4.265493 4.439139 4.640830 4.631317 5.427632 5.629498 6.268844 2.371626 0.000000 6.617839 10.991605 5.650109 6.733304 7.387882 8.886225 5.346715 4.235710 5.343952 2.820623 6.676524 2.179303 7.207136 7.682808 1.094785 8.531306 8.939206 7.759965 9.307938 8.625563 4.730143 4.425537 4.759965 5.241566 3.164572 2.576621 3.078394 2.524986 6.309616 7.601724 0.000000 7.423030 11.303063 6.235432 7.880176 8.443219 10.067829 6.059796 4.720933 6.458233 3.505017 7.246648 2.182959 7.820731 8.080515 1.093393 9.040051 9.264853 8.964659 9.691970 9.724012 4.829337 4.929140 5.994834 6.440399 3.794727 3.764967 2.504219 2.506791 7.037104 7.935108 1.767071 0.000000 7.293602 10.989922 5.144673 6.900434 7.257837 9.081685 5.274584 4.241638 5.584343 2.812473 6.652148 2.177883 7.469844 7.389420 1.094495 8.761765 8.688511 8.102573 9.298381 8.569157 4.427294 4.792133 4.926432 5.810859 2.610455 3.107248 2.525467 3.077889 5.832270 7.075780 1.766542 1.767515 0.000000 2.760013 2.860802 5.863594 5.162789 5.943368 5.411754 4.776633 5.264383 5.196284 6.699341 3.425516 7.514984 2.151204 3.846977 8.946728 1.080955 3.393139 4.804880 2.150426 6.022766 5.428086 4.713625 6.274327 4.909556 7.307515 6.835718 7.644338 7.151618 6.054096 4.927720 9.064665 9.599633 9.458038 0.000000 5.623232 2.876733 4.675130 5.462982 5.249569 5.729061 4.686456 5.556029 5.737342 6.940438 3.427361 7.871128 3.852673 2.153308 9.269501 3.392431 1.082067 5.728786 2.149064 5.403032 5.163295 5.817686 6.543666 6.263648 6.962901 7.529330 7.561244 8.044608 4.685868 2.469102 9.742510 9.977004 9.340948 4.288846 0.000000 3.186352 6.352807 4.866537 2.134463 3.235481 2.150937 3.929410 5.005546 2.880852 5.746986 3.782216 7.093466 3.462868 4.724500 8.048773 4.186467 5.295182 1.078908 5.048499 3.154465 5.833613 4.849664 3.664839 2.569555 6.074863 5.304151 7.674479 7.063114 4.560131 5.333775 7.769022 9.009255 8.327766 4.446028 6.204612 0.000000 6.463694 7.069398 4.688207 3.138047 2.104017 2.151006 4.964382 6.491264 4.471627 7.119231 4.916133 8.627416 5.571752 4.793265 9.473720 6.048975 5.333313 3.139018 5.929278 1.079101 6.928138 6.996319 4.768080 5.201161 6.788943 7.058850 8.883916 9.076976 3.771890 4.684049 9.467932 10.522319 9.275895 6.787400 5.622643 4.167722 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557698 0.1898541 0.1553558 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 2.00D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.14D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90217153400 -1703.90217153 1 1.698387567267e+03 -7.727563489007e+03 2.466220094076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11440 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.69% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.28D+02 7.13D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 7.29D+01 1.58D+00. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 6.08D-01 5.54D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 3.58D-03 5.74D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 9.63D-06 2.34D-04. 101 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.74D-08 1.04D-05. 42 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 2.42D-11 3.18D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 3.26D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 701 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.975 4.364 180.294 5.940 -6.171 192.474 349.957 11.274 254.158 5.585 -17.877 341.884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT94095.800S Mon Jul 12 22:50:25 2021 8.16726921e-01 -3.29662463e-01 2.23986125e-01 2.56975133e+02 4.36371631e+00 1.80293782e+02 5.93990326e+00 -6.17141805e+00 1.92473618e+02 -3.7167 -2.2028 -0.0015 -0.0008 0.0013 3.1829 27.1055 39.8399 42.8863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1020 39.8395 42.8856 53.8338 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AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF4/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction hexaconazole CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1859.0992088643 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455527337 0.000000 5.367653 0.000000 4.683066 6.693030 0.000000 3.777240 6.569787 2.977952 0.000000 4.962947 6.809443 2.863195 1.360249 0.000000 4.880714 6.405302 4.812131 2.193910 2.258617 0.000000 3.279633 6.123278 1.426043 2.483932 3.016418 4.447015 0.000000 3.467070 6.820612 2.365266 3.844853 4.492275 5.883038 1.541645 0.000000 3.256091 6.885427 2.402156 1.455414 2.440914 3.615721 1.552467 2.563802 0.000000 4.579000 8.341524 2.962637 4.445507 5.030402 6.626570 2.593859 1.532340 3.040817 0.000000 2.797132 4.577944 2.440478 2.889710 3.395963 4.238655 1.547656 2.528139 2.563920 3.932030 0.000000 5.442928 9.170593 4.272959 5.945025 6.548448 8.111099 3.939287 2.543397 4.520019 1.532650 5.066524 0.000000 1.775214 4.011459 3.782449 3.427830 4.240524 4.404972 2.627171 3.251481 3.188509 4.677171 1.403058 5.669507 0.000000 4.053884 4.015237 2.712356 3.671409 3.692937 4.615548 2.533367 3.510585 3.663368 4.868776 1.400676 5.933145 2.375693 0.000000 6.704330 10.662253 5.300726 6.849798 7.395570 9.040004 5.141574 3.914578 5.445545 2.552095 6.425741 1.530993 7.065368 7.294071 0.000000 2.672507 2.717821 4.881481 4.471534 5.124674 4.905714 3.905662 4.522020 4.499003 6.000761 2.452723 6.898338 1.392874 2.766055 8.343308 0.000000 4.541583 2.729819 4.094574 4.665380 4.676931 5.102565 3.841231 4.711909 4.852078 6.150530 2.451935 7.116038 2.770623 1.389510 8.536888 2.411215 0.000000 3.733420 6.312441 4.220183 1.348416 2.208433 1.323068 3.550957 4.850076 2.543815 5.572086 3.494483 7.017552 3.556932 4.242088 7.958329 4.323451 4.913741 0.000000 3.982125 1.754609 4.993507 4.989918 5.299213 5.223888 4.368840 5.116366 5.179619 6.623762 2.823378 7.531867 2.396565 2.392191 8.997807 1.387849 1.388255 4.935105 0.000000 5.451798 6.682251 4.080245 2.098019 1.325257 1.357580 4.120569 5.635081 3.489176 6.285280 4.119731 7.800189 4.700533 4.256456 8.677448 5.309652 4.918508 2.096949 5.396421 0.000000 4.104350 6.615081 2.518547 4.596754 5.044309 6.526044 2.118401 1.094774 3.470220 2.158174 2.716769 2.719838 3.547498 3.323051 4.169699 4.619435 4.443518 5.608572 4.983386 6.169745 0.000000 2.714732 6.612071 3.315035 4.159616 5.044266 6.071633 2.167088 1.091799 2.897649 2.163468 2.697528 2.827393 2.916480 3.866839 4.233200 4.151928 4.874126 4.927861 4.980121 6.061367 1.755949 0.000000 4.210287 7.908348 2.520515 2.075171 2.709068 4.206659 2.155439 2.852569 1.089642 2.762912 3.479104 4.266331 4.235798 4.453296 4.926866 5.562762 5.731950 3.257788 6.186877 3.882258 3.766302 3.377090 0.000000 2.574691 6.989998 3.352238 2.063790 3.313263 3.934365 2.205712 2.775026 1.085591 3.240441 2.935872 4.558648 3.091918 4.233064 5.482701 4.407807 5.283084 2.665112 5.340648 4.151125 3.794505 2.698848 1.771159 0.000000 5.350774 8.690061 2.576246 4.454666 4.755206 6.620428 2.757934 2.155600 3.209871 1.094067 4.213324 2.162328 5.200120 4.931675 2.794443 6.504194 6.285556 5.714070 6.957183 6.068742 2.544551 3.058373 2.693511 3.709981 0.000000 4.424573 8.736758 3.488344 4.203941 4.959386 6.366070 2.917831 2.170944 2.782740 1.097110 4.287164 2.150349 4.856373 5.394869 2.756236 6.233974 6.665742 5.234722 7.012510 6.159638 3.067521 2.480434 2.365482 2.750540 1.760171 0.000000 5.892219 9.011348 4.291825 6.406748 6.869332 8.535443 4.162140 2.769681 5.051426 2.155654 5.139013 1.096465 5.843299 5.785698 2.161561 6.964396 6.911269 7.520342 7.430159 8.126709 2.493013 3.181322 4.875886 5.226714 2.499169 3.054044 0.000000 5.033758 9.009686 4.877105 6.221717 6.999740 8.322764 4.246938 2.755330 4.780304 2.160823 5.165244 1.097009 5.501272 6.148790 2.162024 6.670054 7.217464 7.146719 7.437922 8.179828 2.990792 2.596136 4.702958 4.584522 3.065119 2.510990 1.753826 0.000000 5.002291 6.756325 0.972978 2.520302 2.039470 4.137530 1.961746 3.207202 2.424643 3.733583 2.749080 5.129832 4.050966 2.871965 6.055060 5.070158 4.174040 3.751170 5.106904 3.243995 3.464024 4.069167 2.518409 3.485500 3.274091 4.071670 5.218627 5.738156 0.000000 4.923085 4.865900 2.257217 3.895128 3.598922 4.950053 2.671701 3.645603 3.868417 4.800311 2.131433 5.871436 3.354927 1.080812 7.134983 3.846805 2.136309 4.688357 3.369927 4.295645 3.337132 4.265493 4.439139 4.640830 4.631317 5.427632 5.629498 6.268844 2.371626 0.000000 6.617839 10.991605 5.650109 6.733304 7.387882 8.886225 5.346715 4.235710 5.343952 2.820623 6.676524 2.179303 7.207136 7.682808 1.094785 8.531306 8.939206 7.759965 9.307938 8.625563 4.730143 4.425537 4.759965 5.241566 3.164572 2.576621 3.078394 2.524986 6.309616 7.601724 0.000000 7.423030 11.303063 6.235432 7.880176 8.443219 10.067829 6.059796 4.720933 6.458233 3.505017 7.246648 2.182959 7.820731 8.080515 1.093393 9.040051 9.264853 8.964659 9.691970 9.724012 4.829337 4.929140 5.994834 6.440399 3.794727 3.764967 2.504219 2.506791 7.037104 7.935108 1.767071 0.000000 7.293602 10.989922 5.144673 6.900434 7.257837 9.081685 5.274584 4.241638 5.584343 2.812473 6.652148 2.177883 7.469844 7.389420 1.094495 8.761765 8.688511 8.102573 9.298381 8.569157 4.427294 4.792133 4.926432 5.810859 2.610455 3.107248 2.525467 3.077889 5.832270 7.075780 1.766542 1.767515 0.000000 2.760013 2.860802 5.863594 5.162789 5.943368 5.411754 4.776633 5.264383 5.196284 6.699341 3.425516 7.514984 2.151204 3.846977 8.946728 1.080955 3.393139 4.804880 2.150426 6.022766 5.428086 4.713625 6.274327 4.909556 7.307515 6.835718 7.644338 7.151618 6.054096 4.927720 9.064665 9.599633 9.458038 0.000000 5.623232 2.876733 4.675130 5.462982 5.249569 5.729061 4.686456 5.556029 5.737342 6.940438 3.427361 7.871128 3.852673 2.153308 9.269501 3.392431 1.082067 5.728786 2.149064 5.403032 5.163295 5.817686 6.543666 6.263648 6.962901 7.529330 7.561244 8.044608 4.685868 2.469102 9.742510 9.977004 9.340948 4.288846 0.000000 3.186352 6.352807 4.866537 2.134463 3.235481 2.150937 3.929410 5.005546 2.880852 5.746986 3.782216 7.093466 3.462868 4.724500 8.048773 4.186467 5.295182 1.078908 5.048499 3.154465 5.833613 4.849664 3.664839 2.569555 6.074863 5.304151 7.674479 7.063114 4.560131 5.333775 7.769022 9.009255 8.327766 4.446028 6.204612 0.000000 6.463694 7.069398 4.688207 3.138047 2.104017 2.151006 4.964382 6.491264 4.471627 7.119231 4.916133 8.627416 5.571752 4.793265 9.473720 6.048975 5.333313 3.139018 5.929278 1.079101 6.928138 6.996319 4.768080 5.201161 6.788943 7.058850 8.883916 9.076976 3.771890 4.684049 9.467932 10.522319 9.275895 6.787400 5.622643 4.167722 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557698 0.1898541 0.1553558 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 2.00D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.14D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90217153393 -1703.90217153385 0.000000000081 -1703.90217153 2 1.698387566662e+03 -7.727563486192e+03 2.466220091865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1409.300S Mon Jul 12 22:52:05 2021 GINC-DUBNIO PAULAPLA 12-Jul-2021 0 Wavefunction hexaconazole CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9021715 RMSD=6.992e-09 Dipole=0.8712199,0.0193392,-0.2578614 Quadrupole=-3.1628846,-2.1860772,5.3489618,-2.5139045,-4.5993266,1.2227526 PG=C01 [X(C14H17Cl2N3O1)] 0 0.1610094599 0.5318976833 -2.440518853 0 -3.632487398 3.3374073223 0.1188151985 0 1.3256859098 -0.7914416093 1.8980764253 0 -0.3284175078 -2.3389943062 -0.0351121383 0 -0.6939607155 -2.7053316758 1.2228429797 0 -2.4301329305 -2.9458670154 -0.2016572692 0 1.1704046596 -0.4390692247 0.525006385 0 2.4703589766 0.2917913024 0.1343259832 0 0.9835330527 -1.7563514952 -0.2749932502 0 3.7404231193 -0.5632501061 0.1968450399 0 -0.0391168472 0.510375835 0.3493615609 0 5.0109703846 0.2747361038 0.0165560295 0 -0.5439334752 0.9777422359 -0.8734629136 0 -0.6912093531 0.9773647755 1.4976601938 0 6.2881841472 -0.5688623573 0.0482752544 0 -1.6376137525 1.8363735154 -0.9553951501 0 -1.7813831312 1.8376742593 1.4515291434 0 -1.3836932431 -2.4786221985 -0.8628341646 0 -2.2522890956 2.2583257968 0.2151834097 0 -1.9606077676 -3.0624863319 1.0667941383 0 2.5615554667 1.1282125629 0.8347632278 0 2.3614757632 0.7241148428 -0.8623015042 0 1.7407687365 -2.464882958 0.0595176099 0 1.0878550906 -1.6058313296 -1.3450249621 0 3.7759578338 -1.0843328946 1.15819393 0 3.7167927832 -1.3344574388 -0.5831104217 0 5.0526532376 1.0349913937 0.8055493161 0 4.9548154905 0.8219906454 -0.9325424511 0 0.6687320071 -1.4762848751 2.1127582627 0 -0.315351655 0.6537460386 2.4579501482 0 6.2877394529 -1.3149687563 -0.7528989921 0 7.1805038418 0.0509226091 -0.0747752316 0 6.3814494193 -1.1039470614 0.9984890864 0 -1.9994095122 2.1682581643 -1.9184215774 0 -2.2582790598 2.1744054611 2.3626003593 0 -1.3398932879 -2.2285764082 -1.9114530915 0 -2.5558793385 -3.4206435422 1.8925260262 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF4/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum hexaconazole CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1859.0992088643 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455527337 0.000000 5.367653 0.000000 4.683066 6.693030 0.000000 3.777240 6.569787 2.977952 0.000000 4.962947 6.809443 2.863195 1.360249 0.000000 4.880714 6.405302 4.812131 2.193910 2.258617 0.000000 3.279633 6.123278 1.426043 2.483932 3.016418 4.447015 0.000000 3.467070 6.820612 2.365266 3.844853 4.492275 5.883038 1.541645 0.000000 3.256091 6.885427 2.402156 1.455414 2.440914 3.615721 1.552467 2.563802 0.000000 4.579000 8.341524 2.962637 4.445507 5.030402 6.626570 2.593859 1.532340 3.040817 0.000000 2.797132 4.577944 2.440478 2.889710 3.395963 4.238655 1.547656 2.528139 2.563920 3.932030 0.000000 5.442928 9.170593 4.272959 5.945025 6.548448 8.111099 3.939287 2.543397 4.520019 1.532650 5.066524 0.000000 1.775214 4.011459 3.782449 3.427830 4.240524 4.404972 2.627171 3.251481 3.188509 4.677171 1.403058 5.669507 0.000000 4.053884 4.015237 2.712356 3.671409 3.692937 4.615548 2.533367 3.510585 3.663368 4.868776 1.400676 5.933145 2.375693 0.000000 6.704330 10.662253 5.300726 6.849798 7.395570 9.040004 5.141574 3.914578 5.445545 2.552095 6.425741 1.530993 7.065368 7.294071 0.000000 2.672507 2.717821 4.881481 4.471534 5.124674 4.905714 3.905662 4.522020 4.499003 6.000761 2.452723 6.898338 1.392874 2.766055 8.343308 0.000000 4.541583 2.729819 4.094574 4.665380 4.676931 5.102565 3.841231 4.711909 4.852078 6.150530 2.451935 7.116038 2.770623 1.389510 8.536888 2.411215 0.000000 3.733420 6.312441 4.220183 1.348416 2.208433 1.323068 3.550957 4.850076 2.543815 5.572086 3.494483 7.017552 3.556932 4.242088 7.958329 4.323451 4.913741 0.000000 3.982125 1.754609 4.993507 4.989918 5.299213 5.223888 4.368840 5.116366 5.179619 6.623762 2.823378 7.531867 2.396565 2.392191 8.997807 1.387849 1.388255 4.935105 0.000000 5.451798 6.682251 4.080245 2.098019 1.325257 1.357580 4.120569 5.635081 3.489176 6.285280 4.119731 7.800189 4.700533 4.256456 8.677448 5.309652 4.918508 2.096949 5.396421 0.000000 4.104350 6.615081 2.518547 4.596754 5.044309 6.526044 2.118401 1.094774 3.470220 2.158174 2.716769 2.719838 3.547498 3.323051 4.169699 4.619435 4.443518 5.608572 4.983386 6.169745 0.000000 2.714732 6.612071 3.315035 4.159616 5.044266 6.071633 2.167088 1.091799 2.897649 2.163468 2.697528 2.827393 2.916480 3.866839 4.233200 4.151928 4.874126 4.927861 4.980121 6.061367 1.755949 0.000000 4.210287 7.908348 2.520515 2.075171 2.709068 4.206659 2.155439 2.852569 1.089642 2.762912 3.479104 4.266331 4.235798 4.453296 4.926866 5.562762 5.731950 3.257788 6.186877 3.882258 3.766302 3.377090 0.000000 2.574691 6.989998 3.352238 2.063790 3.313263 3.934365 2.205712 2.775026 1.085591 3.240441 2.935872 4.558648 3.091918 4.233064 5.482701 4.407807 5.283084 2.665112 5.340648 4.151125 3.794505 2.698848 1.771159 0.000000 5.350774 8.690061 2.576246 4.454666 4.755206 6.620428 2.757934 2.155600 3.209871 1.094067 4.213324 2.162328 5.200120 4.931675 2.794443 6.504194 6.285556 5.714070 6.957183 6.068742 2.544551 3.058373 2.693511 3.709981 0.000000 4.424573 8.736758 3.488344 4.203941 4.959386 6.366070 2.917831 2.170944 2.782740 1.097110 4.287164 2.150349 4.856373 5.394869 2.756236 6.233974 6.665742 5.234722 7.012510 6.159638 3.067521 2.480434 2.365482 2.750540 1.760171 0.000000 5.892219 9.011348 4.291825 6.406748 6.869332 8.535443 4.162140 2.769681 5.051426 2.155654 5.139013 1.096465 5.843299 5.785698 2.161561 6.964396 6.911269 7.520342 7.430159 8.126709 2.493013 3.181322 4.875886 5.226714 2.499169 3.054044 0.000000 5.033758 9.009686 4.877105 6.221717 6.999740 8.322764 4.246938 2.755330 4.780304 2.160823 5.165244 1.097009 5.501272 6.148790 2.162024 6.670054 7.217464 7.146719 7.437922 8.179828 2.990792 2.596136 4.702958 4.584522 3.065119 2.510990 1.753826 0.000000 5.002291 6.756325 0.972978 2.520302 2.039470 4.137530 1.961746 3.207202 2.424643 3.733583 2.749080 5.129832 4.050966 2.871965 6.055060 5.070158 4.174040 3.751170 5.106904 3.243995 3.464024 4.069167 2.518409 3.485500 3.274091 4.071670 5.218627 5.738156 0.000000 4.923085 4.865900 2.257217 3.895128 3.598922 4.950053 2.671701 3.645603 3.868417 4.800311 2.131433 5.871436 3.354927 1.080812 7.134983 3.846805 2.136309 4.688357 3.369927 4.295645 3.337132 4.265493 4.439139 4.640830 4.631317 5.427632 5.629498 6.268844 2.371626 0.000000 6.617839 10.991605 5.650109 6.733304 7.387882 8.886225 5.346715 4.235710 5.343952 2.820623 6.676524 2.179303 7.207136 7.682808 1.094785 8.531306 8.939206 7.759965 9.307938 8.625563 4.730143 4.425537 4.759965 5.241566 3.164572 2.576621 3.078394 2.524986 6.309616 7.601724 0.000000 7.423030 11.303063 6.235432 7.880176 8.443219 10.067829 6.059796 4.720933 6.458233 3.505017 7.246648 2.182959 7.820731 8.080515 1.093393 9.040051 9.264853 8.964659 9.691970 9.724012 4.829337 4.929140 5.994834 6.440399 3.794727 3.764967 2.504219 2.506791 7.037104 7.935108 1.767071 0.000000 7.293602 10.989922 5.144673 6.900434 7.257837 9.081685 5.274584 4.241638 5.584343 2.812473 6.652148 2.177883 7.469844 7.389420 1.094495 8.761765 8.688511 8.102573 9.298381 8.569157 4.427294 4.792133 4.926432 5.810859 2.610455 3.107248 2.525467 3.077889 5.832270 7.075780 1.766542 1.767515 0.000000 2.760013 2.860802 5.863594 5.162789 5.943368 5.411754 4.776633 5.264383 5.196284 6.699341 3.425516 7.514984 2.151204 3.846977 8.946728 1.080955 3.393139 4.804880 2.150426 6.022766 5.428086 4.713625 6.274327 4.909556 7.307515 6.835718 7.644338 7.151618 6.054096 4.927720 9.064665 9.599633 9.458038 0.000000 5.623232 2.876733 4.675130 5.462982 5.249569 5.729061 4.686456 5.556029 5.737342 6.940438 3.427361 7.871128 3.852673 2.153308 9.269501 3.392431 1.082067 5.728786 2.149064 5.403032 5.163295 5.817686 6.543666 6.263648 6.962901 7.529330 7.561244 8.044608 4.685868 2.469102 9.742510 9.977004 9.340948 4.288846 0.000000 3.186352 6.352807 4.866537 2.134463 3.235481 2.150937 3.929410 5.005546 2.880852 5.746986 3.782216 7.093466 3.462868 4.724500 8.048773 4.186467 5.295182 1.078908 5.048499 3.154465 5.833613 4.849664 3.664839 2.569555 6.074863 5.304151 7.674479 7.063114 4.560131 5.333775 7.769022 9.009255 8.327766 4.446028 6.204612 0.000000 6.463694 7.069398 4.688207 3.138047 2.104017 2.151006 4.964382 6.491264 4.471627 7.119231 4.916133 8.627416 5.571752 4.793265 9.473720 6.048975 5.333313 3.139018 5.929278 1.079101 6.928138 6.996319 4.768080 5.201161 6.788943 7.058850 8.883916 9.076976 3.771890 4.684049 9.467932 10.522319 9.275895 6.787400 5.622643 4.167722 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557698 0.1898541 0.1553558 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 2.00D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.14D-07 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90217153393 -1703.90217153386 0.000000000073 -1703.90217153 2 1.698387566662e+03 -7.727563486192e+03 2.466220091865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0079 247.58 0.0027 0.000 81 83 -0.24100 81 84 -0.32106 82 83 0.47397 82 84 -0.32243 -1703.71813325 2 Singlet-A 5.5431 223.67 0.0911 0.000 81 83 0.28020 81 84 -0.17241 82 83 0.36687 82 84 0.49123 3 Singlet-A 5.6369 219.95 0.0012 0.000 82 85 0.28010 82 86 0.62305 82 87 0.11157 4 Singlet-A 5.8152 213.21 0.0150 0.000 80 83 0.63418 80 84 0.12673 81 83 -0.23776 5 Singlet-A 5.8769 210.97 0.0082 0.000 80 83 -0.11054 82 85 0.62371 82 86 -0.28203 6 Singlet-A 5.8994 210.16 0.0071 0.000 80 83 -0.11473 80 84 0.62531 81 84 -0.22708 82 83 -0.10277 7 Singlet-A 5.9425 208.64 0.0007 0.000 80 86 0.11933 81 85 0.26090 81 86 0.61798 8 Singlet-A 6.0558 204.74 0.0188 0.000 78 83 0.40907 79 83 0.51943 81 83 0.12472 9 Singlet-A 6.0755 204.07 0.0155 0.000 78 83 -0.10201 78 84 0.17405 78 85 0.45578 78 86 -0.14797 79 85 -0.38670 79 86 0.12633 81 85 0.12329 10 Singlet-A 6.1198 202.60 0.0199 0.000 78 84 0.35350 79 84 0.48376 81 84 0.26665 82 83 0.12988 PT43337.100S Mon Jul 12 23:43:04 2021 GINC-DUBNIO PAULAPLA 12-Jul-2021 0 Electronic spectrum hexaconazoleCONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9021715 RMSD=6.992e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 0.1610094599 0.5318976833 -2.440518853 0 -3.632487398 3.3374073223 0.1188151985 0 1.3256859098 -0.7914416093 1.8980764253 0 -0.3284175078 -2.3389943062 -0.0351121383 0 -0.6939607155 -2.7053316758 1.2228429797 0 -2.4301329305 -2.9458670154 -0.2016572692 0 1.1704046596 -0.4390692247 0.525006385 0 2.4703589766 0.2917913024 0.1343259832 0 0.9835330527 -1.7563514952 -0.2749932502 0 3.7404231193 -0.5632501061 0.1968450399 0 -0.0391168472 0.510375835 0.3493615609 0 5.0109703846 0.2747361038 0.0165560295 0 -0.5439334752 0.9777422359 -0.8734629136 0 -0.6912093531 0.9773647755 1.4976601938 0 6.2881841472 -0.5688623573 0.0482752544 0 -1.6376137525 1.8363735154 -0.9553951501 0 -1.7813831312 1.8376742593 1.4515291434 0 -1.3836932431 -2.4786221985 -0.8628341646 0 -2.2522890956 2.2583257968 0.2151834097 0 -1.9606077676 -3.0624863319 1.0667941383 0 2.5615554667 1.1282125629 0.8347632278 0 2.3614757632 0.7241148428 -0.8623015042 0 1.7407687365 -2.464882958 0.0595176099 0 1.0878550906 -1.6058313296 -1.3450249621 0 3.7759578338 -1.0843328946 1.15819393 0 3.7167927832 -1.3344574388 -0.5831104217 0 5.0526532376 1.0349913937 0.8055493161 0 4.9548154905 0.8219906454 -0.9325424511 0 0.6687320071 -1.4762848751 2.1127582627 0 -0.315351655 0.6537460386 2.4579501482 0 6.2877394529 -1.3149687563 -0.7528989921 0 7.1805038418 0.0509226091 -0.0747752316 0 6.3814494193 -1.1039470614 0.9984890864 0 -1.9994095122 2.1682581643 -1.9184215774 0 -2.2582790598 2.1744054611 2.3626003593 0 -1.3398932879 -2.2285764082 -1.9114530915 0 -2.5558793385 -3.4206435422 1.8925260262 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF4/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point hexaconazole CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1069 A 949 A 949 1381 1069 82 82 1859.0992088643 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455527337 0.000000 5.367653 0.000000 4.683066 6.693030 0.000000 3.777240 6.569787 2.977952 0.000000 4.962947 6.809443 2.863195 1.360249 0.000000 4.880714 6.405302 4.812131 2.193910 2.258617 0.000000 3.279633 6.123278 1.426043 2.483932 3.016418 4.447015 0.000000 3.467070 6.820612 2.365266 3.844853 4.492275 5.883038 1.541645 0.000000 3.256091 6.885427 2.402156 1.455414 2.440914 3.615721 1.552467 2.563802 0.000000 4.579000 8.341524 2.962637 4.445507 5.030402 6.626570 2.593859 1.532340 3.040817 0.000000 2.797132 4.577944 2.440478 2.889710 3.395963 4.238655 1.547656 2.528139 2.563920 3.932030 0.000000 5.442928 9.170593 4.272959 5.945025 6.548448 8.111099 3.939287 2.543397 4.520019 1.532650 5.066524 0.000000 1.775214 4.011459 3.782449 3.427830 4.240524 4.404972 2.627171 3.251481 3.188509 4.677171 1.403058 5.669507 0.000000 4.053884 4.015237 2.712356 3.671409 3.692937 4.615548 2.533367 3.510585 3.663368 4.868776 1.400676 5.933145 2.375693 0.000000 6.704330 10.662253 5.300726 6.849798 7.395570 9.040004 5.141574 3.914578 5.445545 2.552095 6.425741 1.530993 7.065368 7.294071 0.000000 2.672507 2.717821 4.881481 4.471534 5.124674 4.905714 3.905662 4.522020 4.499003 6.000761 2.452723 6.898338 1.392874 2.766055 8.343308 0.000000 4.541583 2.729819 4.094574 4.665380 4.676931 5.102565 3.841231 4.711909 4.852078 6.150530 2.451935 7.116038 2.770623 1.389510 8.536888 2.411215 0.000000 3.733420 6.312441 4.220183 1.348416 2.208433 1.323068 3.550957 4.850076 2.543815 5.572086 3.494483 7.017552 3.556932 4.242088 7.958329 4.323451 4.913741 0.000000 3.982125 1.754609 4.993507 4.989918 5.299213 5.223888 4.368840 5.116366 5.179619 6.623762 2.823378 7.531867 2.396565 2.392191 8.997807 1.387849 1.388255 4.935105 0.000000 5.451798 6.682251 4.080245 2.098019 1.325257 1.357580 4.120569 5.635081 3.489176 6.285280 4.119731 7.800189 4.700533 4.256456 8.677448 5.309652 4.918508 2.096949 5.396421 0.000000 4.104350 6.615081 2.518547 4.596754 5.044309 6.526044 2.118401 1.094774 3.470220 2.158174 2.716769 2.719838 3.547498 3.323051 4.169699 4.619435 4.443518 5.608572 4.983386 6.169745 0.000000 2.714732 6.612071 3.315035 4.159616 5.044266 6.071633 2.167088 1.091799 2.897649 2.163468 2.697528 2.827393 2.916480 3.866839 4.233200 4.151928 4.874126 4.927861 4.980121 6.061367 1.755949 0.000000 4.210287 7.908348 2.520515 2.075171 2.709068 4.206659 2.155439 2.852569 1.089642 2.762912 3.479104 4.266331 4.235798 4.453296 4.926866 5.562762 5.731950 3.257788 6.186877 3.882258 3.766302 3.377090 0.000000 2.574691 6.989998 3.352238 2.063790 3.313263 3.934365 2.205712 2.775026 1.085591 3.240441 2.935872 4.558648 3.091918 4.233064 5.482701 4.407807 5.283084 2.665112 5.340648 4.151125 3.794505 2.698848 1.771159 0.000000 5.350774 8.690061 2.576246 4.454666 4.755206 6.620428 2.757934 2.155600 3.209871 1.094067 4.213324 2.162328 5.200120 4.931675 2.794443 6.504194 6.285556 5.714070 6.957183 6.068742 2.544551 3.058373 2.693511 3.709981 0.000000 4.424573 8.736758 3.488344 4.203941 4.959386 6.366070 2.917831 2.170944 2.782740 1.097110 4.287164 2.150349 4.856373 5.394869 2.756236 6.233974 6.665742 5.234722 7.012510 6.159638 3.067521 2.480434 2.365482 2.750540 1.760171 0.000000 5.892219 9.011348 4.291825 6.406748 6.869332 8.535443 4.162140 2.769681 5.051426 2.155654 5.139013 1.096465 5.843299 5.785698 2.161561 6.964396 6.911269 7.520342 7.430159 8.126709 2.493013 3.181322 4.875886 5.226714 2.499169 3.054044 0.000000 5.033758 9.009686 4.877105 6.221717 6.999740 8.322764 4.246938 2.755330 4.780304 2.160823 5.165244 1.097009 5.501272 6.148790 2.162024 6.670054 7.217464 7.146719 7.437922 8.179828 2.990792 2.596136 4.702958 4.584522 3.065119 2.510990 1.753826 0.000000 5.002291 6.756325 0.972978 2.520302 2.039470 4.137530 1.961746 3.207202 2.424643 3.733583 2.749080 5.129832 4.050966 2.871965 6.055060 5.070158 4.174040 3.751170 5.106904 3.243995 3.464024 4.069167 2.518409 3.485500 3.274091 4.071670 5.218627 5.738156 0.000000 4.923085 4.865900 2.257217 3.895128 3.598922 4.950053 2.671701 3.645603 3.868417 4.800311 2.131433 5.871436 3.354927 1.080812 7.134983 3.846805 2.136309 4.688357 3.369927 4.295645 3.337132 4.265493 4.439139 4.640830 4.631317 5.427632 5.629498 6.268844 2.371626 0.000000 6.617839 10.991605 5.650109 6.733304 7.387882 8.886225 5.346715 4.235710 5.343952 2.820623 6.676524 2.179303 7.207136 7.682808 1.094785 8.531306 8.939206 7.759965 9.307938 8.625563 4.730143 4.425537 4.759965 5.241566 3.164572 2.576621 3.078394 2.524986 6.309616 7.601724 0.000000 7.423030 11.303063 6.235432 7.880176 8.443219 10.067829 6.059796 4.720933 6.458233 3.505017 7.246648 2.182959 7.820731 8.080515 1.093393 9.040051 9.264853 8.964659 9.691970 9.724012 4.829337 4.929140 5.994834 6.440399 3.794727 3.764967 2.504219 2.506791 7.037104 7.935108 1.767071 0.000000 7.293602 10.989922 5.144673 6.900434 7.257837 9.081685 5.274584 4.241638 5.584343 2.812473 6.652148 2.177883 7.469844 7.389420 1.094495 8.761765 8.688511 8.102573 9.298381 8.569157 4.427294 4.792133 4.926432 5.810859 2.610455 3.107248 2.525467 3.077889 5.832270 7.075780 1.766542 1.767515 0.000000 2.760013 2.860802 5.863594 5.162789 5.943368 5.411754 4.776633 5.264383 5.196284 6.699341 3.425516 7.514984 2.151204 3.846977 8.946728 1.080955 3.393139 4.804880 2.150426 6.022766 5.428086 4.713625 6.274327 4.909556 7.307515 6.835718 7.644338 7.151618 6.054096 4.927720 9.064665 9.599633 9.458038 0.000000 5.623232 2.876733 4.675130 5.462982 5.249569 5.729061 4.686456 5.556029 5.737342 6.940438 3.427361 7.871128 3.852673 2.153308 9.269501 3.392431 1.082067 5.728786 2.149064 5.403032 5.163295 5.817686 6.543666 6.263648 6.962901 7.529330 7.561244 8.044608 4.685868 2.469102 9.742510 9.977004 9.340948 4.288846 0.000000 3.186352 6.352807 4.866537 2.134463 3.235481 2.150937 3.929410 5.005546 2.880852 5.746986 3.782216 7.093466 3.462868 4.724500 8.048773 4.186467 5.295182 1.078908 5.048499 3.154465 5.833613 4.849664 3.664839 2.569555 6.074863 5.304151 7.674479 7.063114 4.560131 5.333775 7.769022 9.009255 8.327766 4.446028 6.204612 0.000000 6.463694 7.069398 4.688207 3.138047 2.104017 2.151006 4.964382 6.491264 4.471627 7.119231 4.916133 8.627416 5.571752 4.793265 9.473720 6.048975 5.333313 3.139018 5.929278 1.079101 6.928138 6.996319 4.768080 5.201161 6.788943 7.058850 8.883916 9.076976 3.771890 4.684049 9.467932 10.522319 9.275895 6.787400 5.622643 4.167722 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557698 0.1898541 0.1553558 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 949 RedAO= T EigKep= 1.22D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 9.96D-07 NBFU= 945 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1043 1043 1043 1043 1043 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90687442428 -1703.96439634848 -0.057521924194 -1703.96411830212 0.000278046352 -1703.96481669363 -0.000698391510 -1703.96484492460 -0.000028230966 -1703.96485159731 -0.000006672708 -1703.96485289668 -0.000001299370 -1703.96485295031 -0.000000053632 -1703.96485296675 -0.000000016440 -1703.96485296760 -0.000000000851 -1703.96485296797 -0.000000000376 -1703.96485296794 0.000000000034 -1703.96485297 12 1.698117692577e+03 -7.727729152946e+03 2.466592951271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT41105.400S Tue Jul 13 00:30:25 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.964853 RMSD=8.489e-09 Dipole=0.8732725,0.0234553,-0.2441345 Quadrupole=-3.1578941,-2.0978251,5.2557191,-2.33364,-4.4042621,1.1766933 PG=C01 [X(C14H17Cl2N3O1)] 0 0.1610094599 0.5318976833 -2.440518853 0 -3.632487398 3.3374073223 0.1188151985 0 1.3256859098 -0.7914416093 1.8980764253 0 -0.3284175078 -2.3389943062 -0.0351121383 0 -0.6939607155 -2.7053316758 1.2228429797 0 -2.4301329305 -2.9458670154 -0.2016572692 0 1.1704046596 -0.4390692247 0.525006385 0 2.4703589766 0.2917913024 0.1343259832 0 0.9835330527 -1.7563514952 -0.2749932502 0 3.7404231193 -0.5632501061 0.1968450399 0 -0.0391168472 0.510375835 0.3493615609 0 5.0109703846 0.2747361038 0.0165560295 0 -0.5439334752 0.9777422359 -0.8734629136 0 -0.6912093531 0.9773647755 1.4976601938 0 6.2881841472 -0.5688623573 0.0482752544 0 -1.6376137525 1.8363735154 -0.9553951501 0 -1.7813831312 1.8376742593 1.4515291434 0 -1.3836932431 -2.4786221985 -0.8628341646 0 -2.2522890956 2.2583257968 0.2151834097 0 -1.9606077676 -3.0624863319 1.0667941383 0 2.5615554667 1.1282125629 0.8347632278 0 2.3614757632 0.7241148428 -0.8623015042 0 1.7407687365 -2.464882958 0.0595176099 0 1.0878550906 -1.6058313296 -1.3450249621 0 3.7759578338 -1.0843328946 1.15819393 0 3.7167927832 -1.3344574388 -0.5831104217 0 5.0526532376 1.0349913937 0.8055493161 0 4.9548154905 0.8219906454 -0.9325424511 0 0.6687320071 -1.4762848751 2.1127582627 0 -0.315351655 0.6537460386 2.4579501482 0 6.2877394529 -1.3149687563 -0.7528989921 0 7.1805038418 0.0509226091 -0.0747752316 0 6.3814494193 -1.1039470614 0.9984890864 0 -1.9994095122 2.1682581643 -1.9184215774 0 -2.2582790598 2.1744054611 2.3626003593 0 -1.3398932879 -2.2285764082 -1.9114530915 0 -2.5558793385 -3.4206435422 1.8925260262